3-[2-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 402670
• Molecular Formular: C27H28N6
• Molecular Mass: 436.55142
• Monoisotopic Mass: 436.23754493
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1n(ccc1)c1cnccc1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C27H28N6/c1-19(2)33-17-20(15-29-33)27-26-24(23-9-3-4-10-25(23)30-26)11-14-31(27)18-22-8-6-13-32(22)21-7-5-12-28-16-21/h3-10,12-13,15-17,19,27,30H,11,14,18H2,1-2H3
• InChIKey: JIXXZJYJYUCPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 3-(2-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 1-(1-isopropyl-1H-pyrazol-4-yl)-2-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7840388
• LogD (pH = 7.4): 4.335085
• Log P: 4.347098
• Molar Refractivity: 153.3135 cm^3
• Polarizability: 52.218487 Å^3
• Polar Surface Area: 54.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -6.4
• Polar Surface Area: 54.67 Å^2
• Rotatable Bonds: 4